3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid

C17H31NO3 — CID 22422561

IUPAC3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
SMILESCCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-4-5-6-7-13-8-10-14(11-9-13)16(19)18-15(12(2)3)17(20)21/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGYKXAGDNRYWNDU-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.60
Rot. Bonds8

About 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid

3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid (PubChem CID 22422561) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
PubChem CID22422561
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid
SMILESCCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-4-5-6-7-13-8-10-14(11-9-13)16(19)18-15(12(2)3)17(20)21/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyGYKXAGDNRYWNDU-UHFFFAOYSA-N
XLogP3.60
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4-heptylcyclohexanecarbonyl)amino]-4-methylpentanoic acid
CID 126843797
(2R)-2-[(4-butylcyclohexanecarbonyl)amino]pentanoic acid
CID 107563614
4-butyl-N-(4-methylpent-1-yn-3-yl)cyclohexane-1-carboxamide
CID 114202471
N-(1-bromopropan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 114310551
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
(2S)-2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 972243
4-heptylcyclohexane-1-carboxylic acid;hydrochloride
CID 70374677
2-(cyclohexanecarbonylamino)-3-methylbutanoic acid
CID 2958090
N-(5-bromopentan-2-yl)-4-butylcyclohexane-1-carboxamide
CID 113276065
4-butyl-N-(4-chlorobutan-2-yl)cyclohexane-1-carboxamide
CID 83180503

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid?
The IUPAC name of 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid (CID 22422561) is 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid is CCCCCC1CCC(C(=O)NC(C(=O)O)C(C)C)CC1.
What is the InChIKey of 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid?
The InChIKey is GYKXAGDNRYWNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-4-5-6-7-13-8-10-14(11-9-13)16(19)18-15(12(2)3)17(20)21/h12-15H,4-11H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid?
3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid has a molecular weight of 297.44 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-pentylcyclohexanecarbonyl)amino]butanoic acid is sourced from PubChem (CID 22422561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).